Molecule card · MolClass #12250

3640687

3640687: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 12250
InChIKey: AXUXJKABAZJEIN-NEEKEDPPSA-N
Canonical SMILES: OCc1ccc(cc1)COC2CC(C=C(O2)C(=O)N3CCN(CC3)Cc4ccc5OCOc5(c4))c6ccc(cc6)Br
Standard InChI: InChI=1S/C32H33BrN2O6/c33-27-8-6-25(7-9-27)26-16-30(41-31(17-26)38-20-23-3-1-22(19-36)2-4-23)32(37)35-13-11-34(12-14-35)18-24-5-10-28-29(15-24)40-21-39-28/h1-10,15-16,26,31,36H,11-14,17-21H2/t26-,31+/m1/s1
Stored Murcko scaffold: O1c2ccc(cc2OC1)CN3CCN([CH]C=4OC(OCc5ccccc5)CC(C4)c6ccccc6)CC3

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

2020898#11868
3638166#12247
3640571#12249
3652075#12285
3652081#12288

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 80.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 621.519 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.581; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

BetaCell Transdifferentiation
Dataset #11 · 3640687